| A Novel Cobalt（Ⅲ） Complex with Macrocyclic Triamine Ligand for High Capacity Hydrogen Adsorption |
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| 作者姓名： | ZHU Hai-Yan GUO Hui LI Sai |
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| 作者单位： | [1]Institute of Modern Physics, Northwest University, Xi ＇an 710069, China [2]Department of Chemistry and Chemical Engineering, Weinan Teacher＇s University, Weinan 714000, China [3]College of Pharmacy, Shaanxi University of Chinese Medicine, Xianyang 712046, China [4]State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi＇an Jiaotong University, Xi＇an 710049, China |
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| 基金项目： | This research was supported by the Natural Science Foundation of Science and Technology Bureau of Shaanxi Province,the Special Foundation of Shaanxi Province Education Bureau,National Natural Science Foundation for Young Scholars |
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| 摘 要： | The coordination complex of Co(Ⅲ) based on a macrocyclic triamine ligand 1,4-diacetate-1,4,7-triazacyclodecane (L) has been synthesized and characterized. The metal cation is bonded with three nitrogen atoms and two oxygen atoms of L and one chloride ion to form a distorted octahedral geometry. This complex coordinated with macrocyclic ligand possesses large pore volume that will be contributed to observe high H2 adsorption. With respect to the first-principles electronic structure calculations, the feasibility to store hydrogen in the complex is explored. Indeed, the complex has shown a very high total H2 adsorption of 7.2 wt% (wt% = (weight of adsorbed H2)/(weight of host material)), with a binding energy of 0.03 eV/H2.
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| 关 键 词： | hydrogen adsorption first-principles calculations macrocyclic triamine ligand Co complex |
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